ChemFOnt: Showing chemical card for (S)-2-(4-Methoxyphenoxy)propanoic acid (CFc000021143)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:12:50 UTC

Chemfont ID

CFc000021143

Molecule Identification

Common Name

(S)-2-(4-Methoxyphenoxy)propanoic acid

Definition

(S)-2-(4-Methoxyphenoxy)propanoic acid is detected in Arabian coffee as a partial racemate (80% o.p.).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(S)-2-(4-Methoxyphenoxy)propanoate	Generator
2-PMP-PA	HMDB
2-(p-Methoxyphenoxy)propanoate	HMDB
Na-PMP	HMDB
2-(4-Methoxyphenoxy)propanoate	HMDB

Chemical Formula

C₁₀H₁₂O₄

Average Molecular Weight

196.1999

Monoisotopic Molecular Weight

196.073558872

IUPAC Name

2-(4-methoxyphenoxy)propanoic acid

Traditional Name

2-(4-methoxyphenoxy)propanoic acid

CAS Registry Number

4276-74-8

SMILES

COC1=CC=C(OC(C)C(O)=O)C=C1

InChI Identifier

InChI=1S/C10H12O4/c1-7(10(11)12)14-9-5-3-8(13-2)4-6-9/h3-7H,1-2H3,(H,11,12)

InChI Key

MIEKOFWWHVOKQX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyloxyphenoxypropionic acids. These are aromatic compounds containing a phenoxypropionic acid that is para-substituted with an alkyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

2-phenoxypropionic acids

Direct Parent

Alkyloxyphenoxypropionic acids

Alternative Parents

Substituents

Alkyloxyphenoxypropionic acid
Phenoxyacetate
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Ether
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0040256)
Cytoplasm (HMDB: HMDB0040256)

Source

Exogenous

Exogenous (HMDB: HMDB0040256)

Food

Food (HMDB: HMDB0040256)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0040256)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.9 g/L	ALOGPS
logP	1.86	ALOGPS
logP	1.7	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	3.48	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	49.56 m³·mol⁻¹	ChemAxon
Polarizability	19.61 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0040256

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB019973

KNApSAcK ID

Not Available

Chemspider ID

133262

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

151199

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (S)-2-(4-Methoxyphenoxy)propanoic acid (CFc000021143)

MOL for CFc000021143 ((S)-2-(4-Methoxyphenoxy)propanoic acid)

3D MOL for CFc000021143 ((S)-2-(4-Methoxyphenoxy)propanoic acid)

3D SDF for CFc000021143 ((S)-2-(4-Methoxyphenoxy)propanoic acid)

3D-SDF for CFc000021143 ((S)-2-(4-Methoxyphenoxy)propanoic acid)

PDB for CFc000021143 ((S)-2-(4-Methoxyphenoxy)propanoic acid)

3D PDB for CFc000021143 ((S)-2-(4-Methoxyphenoxy)propanoic acid)

SMILES for CFc000021143 ((S)-2-(4-Methoxyphenoxy)propanoic acid)

INCHI for CFc000021143 ((S)-2-(4-Methoxyphenoxy)propanoic acid)

Structure for CFc000021143 ((S)-2-(4-Methoxyphenoxy)propanoic acid)

3D Structure for CFc000021143 ((S)-2-(4-Methoxyphenoxy)propanoic acid)